1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one

C27H28F2N2O — CID 18794481

IUPAC1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O/c28-24-9-3-21(4-10-24)20-22-5-13-26(14-6-22)31-18-16-30(17-19-31)15-1-2-27(32)23-7-11-25(29)12-8-23/h3-14H,1-2,15-20H2
InChIKeyFQHMWANSBKLWAE-UHFFFAOYSA-N
MW434.53 g/mol
LogP5.34
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one (PubChem CID 18794481) has the molecular formula C27H28F2N2O and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one
PubChem CID18794481
Molecular FormulaC27H28F2N2O
Molecular Weight434.53 g/mol
Exact Mass434.22
IUPAC Name1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C27H28F2N2O/c28-24-9-3-21(4-10-24)20-22-5-13-26(14-6-22)31-18-16-30(17-19-31)15-1-2-27(32)23-7-11-25(29)12-8-23/h3-14H,1-2,15-20H2
InChIKeyFQHMWANSBKLWAE-UHFFFAOYSA-N
XLogP5.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one (CID 18794481) is 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(Cc3ccc(F)cc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one?
The InChIKey is FQHMWANSBKLWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N2O/c28-24-9-3-21(4-10-24)20-22-5-13-26(14-6-22)31-18-16-30(17-19-31)15-1-2-27(32)23-7-11-25(29)12-8-23/h3-14H,1-2,15-20H2.
What are the key properties of 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one has a molecular weight of 434.53 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[4-[4-[(4-fluorophenyl)methyl]phenyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 18794481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).